MMsINC Database Search


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MMsINC code: MMs00623466

Type: Neutral
Formula: C₁₉H₃₀N₂O₂

SMILES:

O=C(NC(C)(C)C)c1ccc(NC(=O)C(CCC)CCC)cc1

InChI:

InChI=1/C19H30N2O2/c1-6-8-14(9-7-2)17(22)20-16-12-10-15(11-13-16)18(23)21-19(3,4)5/h10-14H,6-9H2,1-5H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7591 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -5.18651	SlogP: 4.3698	Reactive groups: 0

Topological Properties
Globularity: 0.0318193	Sterimol/B1: 2.29687	Sterimol/B2: 3.22033	Sterimol/B3: 3.98795
Sterimol/B4: 8.82874	Sterimol/L: 18.2794

Surface and Volume Properties
Accessible surface: 641.136	Positive charged surface: 440.243	Negative charged surface: 200.893	Volume: 344.125
Hydrophobic surface: 489.822	Hydrophilic surface: 151.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.